Can you give us a science update?


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Falconet

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Message 6072 - Posted 13 Nov 2010 18:13:33 UTC

Hello.

I have never seen a scientific update on docking@home.

Can we get one now??

Falconet

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Message 6081 - Posted 22 Nov 2010 20:27:38 UTC

hello?

_heinz

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Message 6097 - Posted 26 Nov 2010 19:30:07 UTC

Hi,
I found something:
If you have time to read, here are some links:
http://gcl.cis.udel.edu/projects/fenzi/index.php
http://gcl.cis.udel.edu/projects/fenzi/data/talk_FENZI_GTC2010.pdf
http://gcl.cis.udel.edu/personal/taufer/index.php
Looks like they have a GPU version for the docking project shortly.

heinz

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Message 6098 - Posted 27 Nov 2010 23:53:35 UTC

If they heading towards GPU crunching then I might just look for another non-GPU project!!!

Falconet

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Message 6108 - Posted 3 Dec 2010 22:21:52 UTC - in response to Message ID 6098 .

If they heading towards GPU crunching then I might just look for another non-GPU project!!!



Try World community grid.

Thanks for the links _heinz
[AF>Libristes] Dudumomo

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Message 6124 - Posted 24 Dec 2010 5:10:08 UTC

Hmmm science update is indeed quite rare here...
How far are you/we ? Any news about our calculation... ?

anthonmg

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Message 6129 - Posted 3 Jan 2011 19:42:58 UTC

While exciting the FENZI work is not about the docking at home client. I started contributing about 2 years ago to this project as docking is a challenging area of research and I'd hoped that interesting lessons learned might come from this including, but not limited to, improved force fields that might account for additional interaction types that the current CHARMM/AMBER type libraries don't account for.

In the same period of time the Baker group has churned out a bunch of publications, some related to managing a distributed computing imitative, but many regarding actual science learned. Until I see some stuff coming out of docking I'm sending all 52 nodes over to Rosetta@home.

[AF>Libristes] Dudumomo

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Message 6139 - Posted 12 Jan 2011 2:00:53 UTC

Up !
Any news ?

anthonmg

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Message 6159 - Posted 29 Jan 2011 2:08:09 UTC

Only news is I'm up to 74 nodes that are helping Rosetta since the docking forums are so quiet.

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Message 6221 - Posted 4 Feb 2011 17:00:25 UTC - in response to Message ID 6159 .

Yes, I know, we have been quite. It is time for a new newsletter from D@H. We are working on it :-)

Michela
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der_Day

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Message 6226 - Posted 5 Feb 2011 8:25:31 UTC - in response to Message ID 6221 .

Yes, I know, we have been quite. It is time for a new newsletter from D@H. We are working on it :-)

Michela

please update your date from the news (server), since 36 days its 2011, not 2010 ;)
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Message 6229 - Posted 5 Feb 2011 14:04:24 UTC - in response to Message ID 6226 .

Done, thanks :-)

Michela
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[AF>Libristes] Dudumomo

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Message 6304 - Posted 24 Mar 2011 3:53:01 UTC - in response to Message ID 6229 .

Bump!

I'd like to see that what we are doing is useful and that your research are going well !

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Message 6306 - Posted 30 Mar 2011 0:44:38 UTC - in response to Message ID 6304 .
Last modified: 30 Mar 2011 1:11:40 UTC

There are several papers that have been written with the help of D@H. You can find a list of the papers with the links to the papers at: http://docking.cis.udel.edu/about/project/papers.php

Let me tell you very briefly about a couple of great results here and will try to fix the missing link very soon.

This paper for example is great. We ran sufficient docking simulation thanks to D@H and we analyzed the data. One think we saw is that selecting potential drugs (ligand) only because of their energy is not always accurate and we have to look at their geometry as well. We proposed a way to post-process the data collected with D@H that is fairly accurate.

The paper is at: http://gcl.cis.udel.edu/publications/conferences/010ACMBCB/10acmbcb_testrada.pdf

Look at the paper and let me know if you have questions!

Michela

PS: All our Docking@Home volunteers are acknowledged at the end :-)
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[AF>Libristes] Dudumomo

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Message 6308 - Posted 30 Mar 2011 3:34:24 UTC - in response to Message ID 6306 .

Ahh !
I'm so glad to read your paper !
Thank you !

A big improvment by adding geometry factor instead of only energy based selection !
Well done.

So what are the future plans ?

Thanks

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Message 6309 - Posted 30 Mar 2011 23:16:09 UTC - in response to Message ID 6308 .

Ahh !
I'm so glad to read your paper !
Thank you !

A big improvment by adding geometry factor instead of only energy based selection !
Well done.

So what are the future plans ?

Thanks


Cross-docking! We are analyzing the data we are collecting right now (great results so far thanks to all of you) and working on another paper.

Hopefully we will have the work ready to share with you all for summer.
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[AF>Libristes] Dudumomo

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Message 6310 - Posted 31 Mar 2011 5:52:13 UTC - in response to Message ID 6309 .

Great !

Keep the good work up!
And thank you for what you do!!

PS: But please keep us in touch.

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Message 6341 - Posted 4 May 2011 5:25:40 UTC

When is the next paper going to be written for docking?

Thx,
Tom
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Message 6343 - Posted 4 May 2011 14:33:12 UTC - in response to Message ID 6341 .

When is the next paper going to be written for docking?

Thx,
Tom


We just submitted a paper to SC11 (http://sc11.supercomputing.org) and a book chapter on D@H. We cannot distribute the manuscripts yet until we have heard back from our reviewers. We should have the SC11 notification in June.

We are crossing our fingers!
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Falconet

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Message 6381 - Posted 7 Jul 2011 22:47:15 UTC

Any news??

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Message 6385 - Posted 8 Jul 2011 14:24:55 UTC - in response to Message ID 6381 .

Any news??


Yes, but it is not good news. Our most recent work with Docking@Home was reported in a paper we submitted to the Supercomputing conference. The paper got rejected because with too much science and not enough HPC. We really like the work we were able to do with your computing support and we do think it can be very useful for the community. Now we are reviewing the manuscript and plan to submit it to a conference that has a more computation biology scope.

I really would love to share with you all the paper to start a discussion with you. Let us review the manuscript, submit it to the conference and as a technical report, then I can share it with you all.

Thanks for your help!


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If you are interested in working on Docking@Home in a great group at UDel, contact me at 'taufer at acm dot org'!
Falconet

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Message 6389 - Posted 8 Jul 2011 18:49:56 UTC - in response to Message ID 6385 .

Any news??


Yes, but it is not good news. Our most recent work with Docking@Home was reported in a paper we submitted to the Supercomputing conference. The paper got rejected because with too much science and not enough HPC. We really like the work we were able to do with your computing support and we do think it can be very useful for the community. Now we are reviewing the manuscript and plan to submit it to a conference that has a more computation biology scope.

I really would love to share with you all the paper to start a discussion with you. Let us review the manuscript, submit it to the conference and as a technical report, then I can share it with you all.

Thanks for your help!



That's sad.

Thanks for the update
[AF>Libristes] Dudumomo

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Message 6398 - Posted 11 Jul 2011 2:49:50 UTC

Thank you for this update.
Not quite good tho...Too bad they thought so..

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Message 6410 - Posted 14 Jul 2011 19:24:52 UTC - in response to Message ID 6398 .
Last modified: 14 Jul 2011 19:25:18 UTC

We received the good news that work in computer science that we accomplished with the support of Docking@Home has been accepted to the high performance computing and communications conference ( http://cse.stfx.ca/~hpcc2011 ).

You can read our work at: http://gcl.cis.udel.edu/publications/conferences/011HPCC/paper.pdf

The work is about intelligent ways to run volunteer computing projects so that we use the resources in the more effective way while we purse quality of science.

Let us know what you think about the paper. It may be a little bit technical in some parts!

Michela
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Message 6472 - Posted 3 Oct 2011 1:38:35 UTC - in response to Message ID 6410 .

We are almost done with the cross-docking of the HIV complexes. This will give us important data we need for our post-processing for the HIV protein. At the same time we will be finally able to start the cross-docking with a new protein, the trypsin.

We will start the analysis of the HIV data very soon and should have some results for you all at the end of October.

Thank you all for the great help!
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[AF>Libristes] Dudumomo

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Message 6473 - Posted 3 Oct 2011 1:46:44 UTC - in response to Message ID 6472 .

We are almost done with the cross-docking of the HIV complexes. This will give us important data we need for our post-processing for the HIV protein. At the same time we will be finally able to start the cross-docking with a new protein, the trypsin.

We will start the analysis of the HIV data very soon and should have some results for you all at the end of October.

Thank you all for the great help!


Great news !
Thanks !!
Falconet

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Message 6741 - Posted 11 May 2012 18:57:10 UTC

Any new updates?

Thinking about returning to Docking@home...

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Message 6765 - Posted 29 Jun 2012 21:20:07 UTC - in response to Message ID 6472 .

We are almost done with the cross-docking of the HIV complexes. This will give us important data we need for our post-processing for the HIV protein. At the same time we will be finally able to start the cross-docking with a new protein, the trypsin.

We will start the analysis of the HIV data very soon and should have some results for you all at the end of October.

Thank you all for the great help!


So, this was 7 months ago, where's the update? I want a science update. Can we make it a regular thing? I'd like a monthly update. Perhaps you could send it in a newsletter format to people's emails.
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Message 6767 - Posted 2 Jul 2012 17:26:33 UTC - in response to Message ID 6072 .

Thanks for the interest!! We are preparing another newsletter to share with you the scientific problems that we are targeting and the approaches that we have used. It is going to be out soon, stay tuned!

Hello.

I have never seen a scientific update on docking@home.

Can we get one now??

Derek

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Message 6804 - Posted 6 Aug 2012 7:13:04 UTC

So.. where is the newsletter update?

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Message 6805 - Posted 10 Aug 2012 12:16:07 UTC - in response to Message ID 6765 .

So, this was 7 months ago, where's the update? I want a science update. Can we make it a regular thing? I'd like a monthly update.


I think that every month is difficult....
Every 3 month i think it's a good idea!
And some news, please, about the long-long-long awaited gpu app...
Simba123

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Message 6920 - Posted 15 Oct 2012 10:28:05 UTC - in response to Message ID 6805 .

So, this was 7 months ago, where's the update? I want a science update. Can we make it a regular thing? I'd like a monthly update.


I think that every month is difficult....
Every 3 month i think it's a good idea!
And some news, please, about the long-long-long awaited gpu app...



It seems that Docking@home is very short on staff. Not entirely unexpected due to the nature of the project.
I do totally support the idea of a quarterly update to donors. We donate a lot of money in terms of electricity and hardware to the project, regular updates would go a long way towards validating our continued contributions.
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Message 6924 - Posted 16 Oct 2012 20:27:44 UTC

me second that
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Message 6991 - Posted 23 Nov 2012 6:49:01 UTC

I will probably start to scale back my own efforts due to the lack of communication there are plenty of other projects around that give a lot more feedback than this.

Once I hit my personal targets then ill be back to check if there is any progress depending on how that goes I might then move altogether :)

Falconet

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Message 7044 - Posted 23 Feb 2013 11:15:40 UTC - in response to Message ID 6767 .

Thanks for the interest!! We are preparing another newsletter to share with you the scientific problems that we are targeting and the approaches that we have used. It is going to be out soon, stay tuned!

Hello.

I have never seen a scientific update on docking@home.

Can we get one now??



Any news?
Are you considering updating the application to the latest version (http://docking.cis.udel.edu/community/forum/thread.php?id=715) ?
Falconet

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Message 7084 - Posted 8 Apr 2013 14:44:46 UTC

...

Simba123

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Message 7089 - Posted 13 Apr 2013 3:41:40 UTC

........????

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Message 7108 - Posted 30 May 2013 15:22:24 UTC
Last modified: 30 May 2013 15:23:41 UTC

I think I'm going to drop Docking@home. This level of a lack of correspondence goes beyond incompetence, and veers right off into a lack of respect for the people who volunteer their resources for this project. As scientists, part of doing studies is teamwork. If you can't even be bothered to check up on this forum and respond to our questions and reasonable requests for updates, than what reason do we have to think you're even analyzing the data our machines provide?

Message boards : Docking@Home Science : Can you give us a science update?

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